Abstract
Electronic properties of noble metal dichalcogenides PdX2 (X = S, Se) mono-layers have been studied using plane wave pseudopotential method based on density functional theory. The observed band gap is 1.28 eV (0.84 eV) in case of PdS2 (PdSe2) mono-layer which is in close agreement with previous known results. A further variation in band gap is observed in both the two mono-layers on applying biaxial tensile and compression strain. Phonon spectrum of these mono-layers and its strained structure reflect its dynamical stability.
•Mono-layers of noble metal di chalcogenides PdX2 (X = S, Se) were synthesized theoretically.•A linear variation in band gap is observed on applying biaxial strain on it.•A significant modification in the phonon spectrum for biaxial strain of 4% has been observed.